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PUBCHEM-ZINC05061475

 MMsINC code: MMs03195364
Type: Tautomer
Formula: C20H22O4
SMILES:   O(C)c1cc(/C(/O)=C\C(=O)c2ccc(cc2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-12,21,23H,1-4H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -5.3456  SlogP: 4.4801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630032  Sterimol/B1: 2.43027  Sterimol/B2: 2.85234  Sterimol/B3: 5.40277
  Sterimol/B4: 6.56975  Sterimol/L: 17.4824 
 
 Surface and Volume Properties
  Accessible surface: 592.764  Positive charged surface: 392.105  Negative charged surface: 200.658  Volume: 324.875
  Hydrophobic surface: 435.714  Hydrophilic surface: 157.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03195361
PUBCHEM-ZINC05061475